1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine

C15H25N3O2S — CID 111065100

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H25N3O2S/c1-2-3-4-8-11-17-15(16)18-12-13-21(19,20)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H3,16,17,18)
InChIKeyCCRKOYJYKYYCII-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.94
Rot. Bonds9

About 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine

1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine (PubChem CID 111065100) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
PubChem CID111065100
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H25N3O2S/c1-2-3-4-8-11-17-15(16)18-12-13-21(19,20)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H3,16,17,18)
InChIKeyCCRKOYJYKYYCII-UHFFFAOYSA-N
XLogP1.94
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
CID 111065086
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
CID 111813043
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
CID 111062384
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111065089
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
CID 111062363
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine (CID 111065100) is 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine is CCCCCC/N=C(\N)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine?
The InChIKey is CCRKOYJYKYYCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-2-3-4-8-11-17-15(16)18-12-13-21(19,20)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H3,16,17,18).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine?
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine has a molecular weight of 311.45 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine is sourced from PubChem (CID 111065100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).